[Wien] MMINT

Tue Jun 28 10:11:44 CEST 2022

Besides the things Peter and Laurence mentioned, you should check that all critical points were found by the AIM analysis.
Note: the Morse sum needs to be Zero, otherwise not all critical points were found and your basins may be wrong (see the manual of Critic 2 about such problems).

There is another program for QTAIM analysis, Critic2, that is interfaced to Wien2k and that is doing a good job:
     https://aoterodelaroza.github.io/critic2/
 (see also Computer Physics Communications 185 (2014) 1007–1018)

Some time ago Alberto Otero de la Roza or Victor Luana made a lot of advertisement for it here in the forum, I wonder why they are quiet in this case.

PS.: I don't think that it is a good idea to use different basins for up and dn (... a) In the second ...)

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha [peter.blaha at tuwien.ac.at]
Gesendet: Dienstag, 28. Juni 2022 09:03
An: wien at zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] MMINT

This puzzle can be explained only in 2 ways:

a) You have an pen, cage-like structure. In such cases it is possible to
have a non-nuclear maximum in the density and in spin-polarized
situation, it could host a magnetic moment. However, I only know one of
such cases, namely a Na-electro-sodalite.

b) More likely: Your calculation (RKMAX, etc.) is not well converged and
you have a large discontinuity at RMT. In such cases it can happen that
the Bader volume is "confined" to the atomic sphere due to this
discontinuity, which would also explain that your :MMI values and the
Bader moments are so close.
Increase RKMAX, GMAX, LM list in case.in2 (L=8 or even 10)

Without a struct file and testing it myself it is not possible to make
further comments.

Regards
Peter Blaha

Am 6/28/22 um 06:57 schrieb reyhaneh ebrahimi:
> Dear Prof. Laurance Marks
>
> Thank you very much for your prompt and valuable comments.
>
> a)In the second approach where you use different Bader surfaces for
> up/dn, you have to do the editing for dn, run aim, for up, run aim then
> take the difference.
>
> The difference between up and down spin states for my compound is:
> 34.02630641 - 26.93459372  = 7.09171269 mu_B.
>
> b)What is your :MMTOT?
>
> The MMTOT for my compound using PBE-GGA and WIEN2k code is: 7.442925 mu_B
>
> c)PBE is of course problematic for 4f elements such as Gd.
>
> I used other approximations for the exchange-correlation functional such
> as PBE-GGA+U which are more appropriate for describing the 4f-based
> systems. But my results a little bit change compared to the results
> obtained without Hubbard parameter. MMTOT using PBE+U (U_eff=6eV) and
> WIEN2k code is: 7.51 mu_B.
>
> But from the above results, I still do not know why there is a
> difference between the MMTOT using WIEN2k code and the result of AIM
> method. As can be seen, this difference is about 0.4 which is mainly
> caused by the interstitial magnetic moment in WIEN2k code.
>
> Sincerely yours,
>
> Reyhaneh Ebrahimi
>
>
> On Fri, Jun 24, 2022 at 11:45 PM reyhaneh ebrahimi
> <reyhanehebrahimi52 at gmail.com <mailto:reyhanehebrahimi52 at gmail.com>> wrote:
>
>     Dear WIEN2k users;
>
>     Would you please let me know why for an antiferromagnetic system, as
>     stated in
>     “https://www.mailarchive.com/wien@zeus.theochem.tuwien.ac.at/msg11651.html
>     <https://www.mailarchive.com/wien@zeus.theochem.tuwien.ac.at/msg11651.html>”,
>     we compare MMI00X with the experimental data? Although we know that
>     MMINIT is always zero for an antiferromagnetic system, but this does
>     not mean that the contribution of the magnetic moment of an atom in
>     the interstitial region is zero. Zero MMINT may be due tothe
>     cancellation of MMINIT of an atom with up spin states and another
>     atom with down spin states. Therefore, an atom may have the non-zero
>     MMINT in the interstitial region.In this case, MMINT should be
>     summed with the MMI00X and then compared with experimental data. For
>     example, MMTOT is always zero for antiferromagnetic systems, but
>     this does not mean that the magnetic moment of an atom is zero.
>
>     Thank you very much;
>
>     Sincerely yours
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

--
Peter Blaha, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300          Email: peter.blaha at tuwien.ac.at
WWW: http://www.imc.tuwien.ac      WIEN2k: http://www.wien2k.at
_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html